4-Chloro-1-isothiocyanato-2-methylbenzene

C₈H₆ClNSCAS 23165-53-9183.65 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₈H₆ClNS
Molar mass: 183.65 g/mol
Exact mass: 182.9909 Da
Boiling point: 136 °C (at 13 Torr)
logP: 3.38Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Identifiers

CAS number

23165-53-9

SMILES

Cc1cc(Cl)ccc1N=C=S

InChIKey

XTYLRVPBHHRTMS-UHFFFAOYSA-N

InChI

InChI=1S/C8H6ClNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

Benzene, 4-chloro-1-isothiocyanato-2-methyl-
Isothiocyanic acid, 4-chloro-o-tolyl ester
4-Chloro-2-methylphenyl isothiocyanate
4-Chloro-o-tolyl isothiocyanate
2-Methyl-4-chlorophenyl isothiocyanate

Work with 4-Chloro-1-isothiocyanato-2-methylbenzene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,4-Dichlorophenyl isothiocyanate6590-96-164 % similar 4-Bromo-1-isothiocyanato-2-methylbenzene19241-38-460 % similar 2-Methylphenyl isothiocyanate614-69-755 % similar Chlordimeform6164-98-349 % similar 3-Chlorophenyl isothiocyanate2392-68-949 % similar 4-Chloro-1,2-dimethylbenzene615-60-148 % similar 4-Fluoro-2-isothiocyanato-1-methylbenzene175205-39-747 % similar 2-Isothiocyanato-1,3-dimethylbenzene19241-16-847 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-Chloro-2-methylbenzothiazole1006-99-1 1-Chloro-2-(isothiocyanatomethyl)benzene18967-44-7 3-Chloro-o-tolyl isothiocyanate19241-35-1 4-Chloro-2-isothiocyanato-1-methylbenzene19241-36-2 2-Chloro-4-methylbenzothiazole3622-32-0 1-Chloro-4-(isothiocyanatomethyl)benzene3694-45-9 1-Chloro-3-(isothiocyanatomethyl)benzene3694-58-4

Elsewhere

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